GENERAL INFO

Title: 000001112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -381.237033524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0523 1.0993 -0.0670 1.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4504 -45.7772 -39.1189 10.7141 -0.1937 0.0130

JOB |

Energies

Energy Value Units
SCF Done: -381.237023924 Eh
Zero-point correction 0.096273 Eh
Thermal correction to Energy 0.103128 Eh
Thermal correction to Enthalpy 0.104072 Eh
Thermal correction to Gibbs Free Energy 0.064568 Eh
Sum of electronic and zero-point Energies -381.140751 Eh
Sum of electronic and thermal Energies -381.133896 Eh
Sum of electronic and thermal Enthalpies -381.132952 Eh
Sum of electronic and thermal Free Energies -381.172456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0208 1.1293 0.0549 1.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8938 -46.3694 -39.1187 -10.6250 -0.0862 0.0671

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